Research Scientist, Computational Condensed Matter Physics

About the role

Your Impact at LILA Your role will involve applying computational condensed matter physics and electronic structure expertise to accelerate materials discovery, optimization, and understanding. You will use first-principles modeling, atomistic simulations, scientific machine learning, and agentic AI systems to investigate complex materials with direct relevance to superconductors, quantum materials, or electronic devices. You will work at the intersection of physics-based simulation, AI/ML, and autonomous scientific workflows. The focus is on using computational insight to identify promising materials, explain structure-property relationships, guide optimization, and help agents reason over simulation and experimental data in scientifically grounded ways. This is a hands-on research role for someone who can connect deep condensed matter and electronic structure expertise with practical materials discovery impact. You will collaborate with computational scientists, AI researchers, software engineers, and experimental teams to turn simulations, models, and scientific reasoning into actionable hypotheses and discovery workflows.

Responsibilities

• Apply computational condensed matter physics to materials discovery and optimization.
• Use computational physics methods (such as electronic structure and phonon calculations) to study quantum materials, superconductors and electronic devices.
• Connect simulation outputs to experimental observations and develop workflows that close the loop between computation and experiment.
• Build predictive models from computational and experimental data to guide materials selection and optimization.
• Analyze simulation and experimental data to generate actionable materials hypotheses.
• Partner with ML, software, and experimental teams on discovery workflows.
• Communicate physical insights, model limitations, and recommendations to collaborators.

Requirements

• PhD or equivalent experience in Physics, Materials Science, Chemistry, Applied Mathematics, or a related field.
• Strong foundation in computational condensed matter physics, electronic structure, or atomistic simulation.
• Deep understanding of electronic-structure theory (quantum chemistry, DFT, beyond-DFT methods, etc.) and their application to electronic, magnetic, or quantum materials.
• Experience applying first-principles or atomistic methods to materials discovery, optimization, or understanding.
• Familiarity with superconductors, quantum materials, electronic materials, semiconductors, or device-relevant materials systems.
• Strong programming skills in Python and scientific computing workflows.

Bonus Points For

• Experience working with amorphous materials, vibrational properties calculations and advanced electronic structure methods.
• Experience applying AI/ML to computational materials science or physics-based simulation data.
• Familiarity with agentic AI systems, autonomous scientific workflows, or simulation-aware agents.
• Background working with quantum materials, superconductors, semiconductors, or electronic device materials.
• Experience integrating computational predictions with experimental characterization, device measurements, or closed-loop optimization workflows.
• Ability to communicate physical insight, uncertainty, and model limitations to cross-functional collaborators.